>compound Sissotrin_Sissotrin
#instrument UPLC Q-Tof Premier, Waters
>formula C22H22O10
#smiles COc(c4)ccc(c4)C(=C3)C(=O)c(c(O)2)c(O3)cc(c2)O[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
#RECORD LC-ESI-QTOF_train_data/PR100364.txt
>charge 1
>ionization [M+H]+
>parentmass 447.12909

>collision 5-60
79.0282 2.37
90.5178 3.751
90.5362 2.185
98.5224 2.646
99.5246 11.21
100.5191 8.066
105.0848 4.918
111.0335 5.236
112.0327 2.132
167.0941 5.848
193.1125 2.63
235.1256 15.97
447.1291 2.261

